2H-benzotriazole-4-carboxylic acid;tetrabutylphosphanium

C23H41N3O2P+ — CID 175789325

IUPAC2H-benzotriazole-4-carboxylic acid;tetrabutylphosphanium
SMILESCCCC[P+](CCCC)(CCCC)CCCC.O=C(O)c1cccc2n[nH]nc12
InChIInChI=1S/C16H36P.C7H5N3O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;11-7(12)4-2-1-3-5-6(4)9-10-8-5/h5-16H2,1-4H3;1-3H,(H,11,12)(H,8,9,10)/q+1;
InChIKeyFWMJZFFRCBFBEH-UHFFFAOYSA-N
MW422.57 g/mol
LogP6.86
Rot. Bonds13

About 2H-benzotriazole-4-carboxylic acid;tetrabutylphosphanium

2H-benzotriazole-4-carboxylic acid;tetrabutylphosphanium (PubChem CID 175789325) has the molecular formula C23H41N3O2P+ and a molecular weight of 422.57 g/mol. Its IUPAC name is 2H-benzotriazole-4-carboxylic acid;tetrabutylphosphanium.

Molecular Properties

Compound Name2H-benzotriazole-4-carboxylic acid;tetrabutylphosphanium
PubChem CID175789325
Molecular FormulaC23H41N3O2P+
Molecular Weight422.57 g/mol
Exact Mass422.29
IUPAC Name2H-benzotriazole-4-carboxylic acid;tetrabutylphosphanium
SMILESCCCC[P+](CCCC)(CCCC)CCCC.O=C(O)c1cccc2n[nH]nc12
InChIInChI=1S/C16H36P.C7H5N3O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;11-7(12)4-2-1-3-5-6(4)9-10-8-5/h5-16H2,1-4H3;1-3H,(H,11,12)(H,8,9,10)/q+1;
InChIKeyFWMJZFFRCBFBEH-UHFFFAOYSA-N
XLogP6.86
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazole-4-carboxylic acid;tetrabutylphosphanium?
The IUPAC name of 2H-benzotriazole-4-carboxylic acid;tetrabutylphosphanium (CID 175789325) is 2H-benzotriazole-4-carboxylic acid;tetrabutylphosphanium.
What is the SMILES notation for 2H-benzotriazole-4-carboxylic acid;tetrabutylphosphanium?
The canonical SMILES for 2H-benzotriazole-4-carboxylic acid;tetrabutylphosphanium is CCCC[P+](CCCC)(CCCC)CCCC.O=C(O)c1cccc2n[nH]nc12.
What is the InChIKey of 2H-benzotriazole-4-carboxylic acid;tetrabutylphosphanium?
The InChIKey is FWMJZFFRCBFBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36P.C7H5N3O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;11-7(12)4-2-1-3-5-6(4)9-10-8-5/h5-16H2,1-4H3;1-3H,(H,11,12)(H,8,9,10)/q+1;.
What are the key properties of 2H-benzotriazole-4-carboxylic acid;tetrabutylphosphanium?
2H-benzotriazole-4-carboxylic acid;tetrabutylphosphanium has a molecular weight of 422.57 g/mol, XLogP of 6.86, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazole-4-carboxylic acid;tetrabutylphosphanium is sourced from PubChem (CID 175789325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).